N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide

C20H21NO3S — CID 40642888

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(N(C(=O)c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-15(2)16-8-10-18(11-9-16)21(19-12-13-25(23,24)14-19)20(22)17-6-4-3-5-7-17/h3-13,15,19H,14H2,1-2H3/t19-/m1/s1
InChIKeyPNTPOIXKRZDYCD-LJQANCHMSA-N
MW355.46 g/mol
LogP3.77
Rot. Bonds4

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 40642888) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
PubChem CID40642888
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(N(C(=O)c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21NO3S/c1-15(2)16-8-10-18(11-9-16)21(19-12-13-25(23,24)14-19)20(22)17-6-4-3-5-7-17/h3-13,15,19H,14H2,1-2H3/t19-/m1/s1
InChIKeyPNTPOIXKRZDYCD-LJQANCHMSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 44826572
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 1258077
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 7486953
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 40506086
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
CID 7486967
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 7487211
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 27532616
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide
CID 167768997
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide (CID 40642888) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(N(C(=O)c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is PNTPOIXKRZDYCD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15(2)16-8-10-18(11-9-16)21(19-12-13-25(23,24)14-19)20(22)17-6-4-3-5-7-17/h3-13,15,19H,14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 40642888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).